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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D4H	¹A_1G
1	2	yes	C2H	¹A_G

	hartrees
Energy at 0K	-550.843562
Energy at 298.15K
HF Energy	-549.146140
Nuclear repulsion energy	356.082825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1869	1772	0.00
2	A_1g	710	673	0.00
3	A_2g	668	633	0.00
4	A_2u	396i	375i	82.37
5	B_1g	1559	1478	0.00
6	B_1g	631	598	0.00
7	B_2g	2444	2317	0.00
8	B_2g	177	168	0.00
9	B_2u	415	393	0.00
10	B_2u	218i	207i	0.00
11	E_g	846i	802i	0.00
11	E_g	846i	802i	0.00
12	E_u	1695	1607	166.09
12	E_u	1695	1607	166.09
13	E_u	977	926	7.75
13	E_u	977	926	7.75
14	E_u	207	196	17.31
14	E_u	207	196	17.31

Atom	x (Å)	y (Å)
C1	0.000	1.008
C2	1.008	0.000
C3	0.000	-1.008
C4	-1.008	0.000
F5	0.000	2.312
F6	2.312	0.000
F7	0.000	-2.312
F8	-2.312	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4260	2.0167	1.4260	1.3034	2.5221	3.3201	2.5221
C2	1.4260		1.4260	2.0167	2.5221	1.3034	2.5221	3.3201
C3	2.0167	1.4260		1.4260	3.3201	2.5221	1.3034	2.5221
C4	1.4260	2.0167	1.4260		2.5221	3.3201	2.5221	1.3034
F5	1.3034	2.5221	3.3201	2.5221		3.2693	4.6234	3.2693
F6	2.5221	1.3034	2.5221	3.3201	3.2693		3.2693	4.6234
F7	3.3201	2.5221	1.3034	2.5221	4.6234	3.2693		3.2693
F8	2.5221	3.3201	2.5221	1.3034	3.2693	4.6234	3.2693

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	135.000
C1	C4	C3	90.000	C1	C4	F8	135.000
C2	C1	C4	90.000	C2	C1	F5	135.000
C2	C3	C4	90.000	C2	C3	F7	135.000
C3	C2	F6	135.000	C3	C4	F8	135.000
C4	C1	F5	135.000	C4	C3	F7	135.000

	hartrees
Energy at 0K	-550.932711
Energy at 298.15K
HF Energy	-549.219316
Nuclear repulsion energy	356.480140

Atom	x (Å)	y (Å)	z (Å)
C1	0.112	0.764	0.662
C2	-0.112	-0.764	0.662
C3	-0.112	-0.764	-0.662
C4	0.112	0.764	-0.662
F5	-0.112	1.652	1.597
F6	0.112	-1.652	1.597
F7	0.112	-1.652	-1.597
F8	-0.112	1.652	-1.597

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5451	2.0350	1.3244	1.3080	2.5906	3.3078	2.4374
C2	1.5451		1.3244	2.0350	2.5906	1.3080	2.4374	3.3078
C3	2.0350	1.3244		1.5451	3.3078	2.4374	1.3080	2.5906
C4	1.3244	2.0350	1.5451		2.4374	3.3078	2.5906	1.3080
F5	1.3080	2.5906	3.3078	2.4374		3.3108	4.6004	3.1940
F6	2.5906	1.3080	2.4374	3.3078	3.3108		3.1940	4.6004
F7	3.3078	2.4374	1.3080	2.5906	4.6004	3.1940		3.3108
F8	2.4374	3.3078	2.5906	1.3080	3.1940	4.6004	3.3108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.285
C1	C4	C3	90.000	C1	C4	F8	135.620
C2	C1	C4	90.000	C2	C1	F5	130.285
C2	C3	C4	90.000	C2	C3	F7	135.620
C3	C2	F6	135.620	C3	C4	F8	130.285
C4	C1	F5	135.620	C4	C3	F7	130.285

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)